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Spin-polarized relativistic calculations in linear augmented-Slater-type-orbital method
Electronic Structure Pub Date : 2021-07-16 , DOI: 10.1088/2516-1075/ac0f54
Hiroshi Yamagami 1, 2, 3 , Yohei Kitawaki 3
Affiliation  

The linear augmented-Slater-type-orbital (LASTO) method, as one of real-space band theories, is generalized to a spin-polarized Dirac-type density-functional in full potential scheme. Since the Bloch sum of Slater-type orbital can do the Fourier transformation analytically with a conditional convergence, it is not only easily extendable to a full-potential scheme, but also have a high compatibility to a four-component relativistic linear-augmented-plane-wave method. In this paper, the formulation of this full potential Dirac-type LASTO (DLASTO) method is presented in a self-contained manner. By applying it to a typical material for each of the 3d-, 4f- and 5f-electron systems, we discuss some of the cut-off parameters and orbital choices required in the DLASTO calculation and provide guidelines for their settings. In addition, the electronic structure and magnetism for each of these systems will be discussed.



中文翻译:

线性增广斯莱特型轨道法中的自旋极化相对论计算

线性增广斯莱特型轨道 (LASTO) 方法作为实空间带理论之一,被推广到全势方案中的自旋极化狄拉克型密度泛函。由于 Slater 型轨道的 Bloch 和可以进行傅里叶变换解析,条件收敛,不仅容易扩展到全势方案,而且对四分量相对论线性增广平面具有很高的兼容性- 波法。在本文中,这种完全潜在的狄拉克型 LASTO (DLASTO) 方法的公式以独立的方式呈现。通过将其应用于 3 d -、4 f - 和 5 f 中的每一种的典型材料-电子系统,我们讨论了 DLASTO 计算中所需的一些截止参数和轨道选择,并为其设置提供指导。此外,还将讨论每个系统的电子结构和磁性。

更新日期:2021-07-16
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